tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C32H47N3O7 — CID 5479286

IUPACtert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(O)CO
InChIInChI=1S/C32H47N3O7/c1-21(2)28(30(40)33-19-25(37)20-36)35-29(39)24(16-22-12-8-6-9-13-22)18-27(38)26(17-23-14-10-7-11-15-23)34-31(41)42-32(3,4)5/h6-15,21,24-28,36-38H,16-20H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)/t24-,25?,26+,27+,28+/m1/s1
InChIKeyAVKFJGHNZWYFBR-GQTPQPSSSA-N
MW585.74 g/mol
LogP2.34
Rot. Bonds15

About tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479286) has the molecular formula C32H47N3O7 and a molecular weight of 585.74 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479286
Molecular FormulaC32H47N3O7
Molecular Weight585.74 g/mol
Exact Mass585.34
IUPAC Nametert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(O)CO
InChIInChI=1S/C32H47N3O7/c1-21(2)28(30(40)33-19-25(37)20-36)35-29(39)24(16-22-12-8-6-9-13-22)18-27(38)26(17-23-14-10-7-11-15-23)34-31(41)42-32(3,4)5/h6-15,21,24-28,36-38H,16-20H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)/t24-,25?,26+,27+,28+/m1/s1
InChIKeyAVKFJGHNZWYFBR-GQTPQPSSSA-N
XLogP2.34
TPSA157.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.74
LogP ≤ 52.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479286) is tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(O)CO.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is AVKFJGHNZWYFBR-GQTPQPSSSA-N. The full InChI is InChI=1S/C32H47N3O7/c1-21(2)28(30(40)33-19-25(37)20-36)35-29(39)24(16-22-12-8-6-9-13-22)18-27(38)26(17-23-14-10-7-11-15-23)34-31(41)42-32(3,4)5/h6-15,21,24-28,36-38H,16-20H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)/t24-,25?,26+,27+,28+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 585.74 g/mol, XLogP of 2.34, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).